Computational Infrared Spectroscopy of 958 Phosphorus-Bearing Molecules

Phosphine is now well-established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. To follow up this discovery and related future exoplanet biosignature detections, it is important to spectroscopically detect the presence of phosphorus-bearing atmospheric molecules that could be involved in the chemical networks producing, destroying or reacting with phosphine. We start by enumerating phosphorus-bearing molecules (P-molecules) that could potentially be detected spectroscopically in planetary atmospheres and collecting all available spectral data. Gaseous P-molecules are rare, with speciation information scarce. Very few molecules have high accuracy spectral data from experiment or theory; instead, the best current spectral data was obtained using a high-throughput computational algorithm, RASCALL, relying on functional group theory to efficiently produce approximate spectral data for arbitrary molecules based on their component functional groups. Here, we present a high-throughput approach utilizing established computational quantum chemistry methods (CQC) to produce a database of approximate infrared spectra for 958 P-molecules. These data are of interest for astronomy and astrochemistry (importantly identifying potential ambiguities in molecular assignments), improving RASCALL's underlying data, big data spectral analysis and future machine learning applications. However, this data will probably not be sufficiently accurate for secure experimental detections of specific molecules within complex gaseous mixtures in laboratory or astronomy settings. We chose the strongly performing harmonic ωB97X-D/def2-SVPD model chemistry for all molecules and test the more sophisticated and time-consuming GVPT2 anharmonic model chemistry for 250 smaller molecules. Limitations to our automated approach, particularly for the less robust GVPT2 method, are considered along with pathways to future improvements. Our CQC calculations significantly improve on existing RASCALL data by providing quantitative intensities, new data in the fingerprint region (crucial for molecular identification) and higher frequency regions (overtones, combination bands), and improved data for fundamental transitions based on the specific chemical environment. As the spectroscopy of most P-molecules have never been studied outside RASCALL and this approach, the new data in this paper is the most accurate spectral data available for most P-molecules and represent a significant advance in the understanding of the spectroscopic behavior of these molecules.</jats:p

Construction of a large scale integrated map of macrophage pathogen recognition and effector systems

<p>Abstract</p> <p>Background</p> <p>In an effort to better understand the molecular networks that underpin macrophage activation we have been assembling a map of relevant pathways. Manual curation of the published literature was carried out in order to define the components of these pathways and the interactions between them. This information has been assembled into a large integrated directional network and represented graphically using the modified Edinburgh Pathway Notation (mEPN) scheme.</p> <p>Results</p> <p>The diagram includes detailed views of the toll-like receptor (TLR) pathways, other pathogen recognition systems, NF-kappa-B, apoptosis, interferon signalling, MAP-kinase cascades, MHC antigen presentation and proteasome assembly, as well as selected views of the transcriptional networks they regulate. The integrated pathway includes a total of 496 unique proteins, the complexes formed between them and the processes in which they are involved. This produces a network of 2,170 nodes connected by 2,553 edges.</p> <p>Conclusions</p> <p>The pathway diagram is a navigable visual aid for displaying a consensus view of the pathway information available for these systems. It is also a valuable resource for computational modelling and aid in the interpretation of functional genomics data. We envisage that this work will be of value to those interested in macrophage biology and also contribute to the ongoing Systems Biology community effort to develop a standard notation scheme for the graphical representation of biological pathways.</p

Ar Ais chuig an Am atá le Teacht le Beo agus Raja. Scéal ón mBithgheilleagar Fadó

The Froebel Department, Maynooth University is a partner in the Horizon Europe Project BioBeo. BioBeo introduces new thinking and approaches in education on the circular bioeconomy across Europe. This comic aims to share to children in primary school (5th and 6th class) and to local communities the concept of a bioeconomy through an engaging journey back in time with Beo and Raja

?There's definitely something wrong but we just don't know what it is? : A qualitative study exploring rowers' understanding of low back pain

Objectives: Low back pain is highly prevalent in rowing and can be associated with significant disability and premature retirement. A previous qualitative study in rowers revealed a culture of concealment of pain and injury due to fear of judgement by coaches or teammates. The aim of this study was to explore rowers' perspectives in relation to diagnosis, contributory factors, and management of low back pain. Design: Qualitative secondary analysis. Methods: We conducted a secondary analysis of interview data previously collected from 25 rowers (12 in Australia and 13 in Ireland). A reflexive thematic analysis approach was used. Results: We identified three themes: 1) Rowers attribute low back pain to structural/physical factors. Most rowers referred to structural pathologies or physical impairments when asked about their diagnosis. Some participants were reassured if imaging results helped to explain their pain, but others were frustrated if findings on imaging did not correlate with their symptoms. 2) Rowing is viewed as a risky sport for low back pain. Risk factors proposed by the rowers were primarily physical and included ergometer training, individual technique, and repetitive loading. 3) Rowers focus on physical strategies for the management and prevention of low back pain. In particular, rowers considered stretching and core-strengthening exercise to be important components of treatment. Conclusions: Rowers' understanding of low back pain was predominantly biomedical and focused on physical impairments. Further education of rowers, coaches and healthcare professionals in relation to the contribution of psychosocial factors may be helpful for rowers experiencing low back pain. (c) 2022 The Authors. Published by Elsevier Ltd on behalf of Sports Medicine Australia. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).Peer reviewe

Multi-triazole-resistant Aspergillus fumigatus and SARS-CoV-2 co-infection: a lethal combination

We report a case of severe COVID-19 pneumonia complicated by fatal co-infection with a multi-triazole resistant Aspergillus fumigatus and highlight the importance of recognising the significance of Aspergillus sp. isolation from respiratory samples. Early diagnosis and detection of triazole resistance are essential for appropriate antifungal therapy to improve outcome in patients with coronavirus associated invasive aspergillosis